1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate

C22H22FN3O3 — CID 96524542

IUPAC1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate
SMILESO=C(OCc1ccc2cn[nH]c2c1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN3O3/c23-19-7-4-15(5-8-19)11-21(27)26-9-1-2-18(13-26)22(28)29-14-16-3-6-17-12-24-25-20(17)10-16/h3-8,10,12,18H,1-2,9,11,13-14H2,(H,24,25)/t18-/m0/s1
InChIKeyNLGXWUDVPRAWEK-SFHVURJKSA-N
MW395.43 g/mol
LogP3.23
Rot. Bonds5

About 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate

1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate (PubChem CID 96524542) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate
PubChem CID96524542
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate
SMILESO=C(OCc1ccc2cn[nH]c2c1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN3O3/c23-19-7-4-15(5-8-19)11-21(27)26-9-1-2-18(13-26)22(28)29-14-16-3-6-17-12-24-25-20(17)10-16/h3-8,10,12,18H,1-2,9,11,13-14H2,(H,24,25)/t18-/m0/s1
InChIKeyNLGXWUDVPRAWEK-SFHVURJKSA-N
XLogP3.23
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate?
The IUPAC name of 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate (CID 96524542) is 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate is O=C(OCc1ccc2cn[nH]c2c1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate?
The InChIKey is NLGXWUDVPRAWEK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-19-7-4-15(5-8-19)11-21(27)26-9-1-2-18(13-26)22(28)29-14-16-3-6-17-12-24-25-20(17)10-16/h3-8,10,12,18H,1-2,9,11,13-14H2,(H,24,25)/t18-/m0/s1.
What are the key properties of 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate?
1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-6-ylmethyl (3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 96524542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).